oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate

C12H15ClN2O3 — CID 114221381

IUPACoxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate
SMILESCc1cc(C(=O)OCC2CCOCC2)nc(Cl)n1
InChIInChI=1S/C12H15ClN2O3/c1-8-6-10(15-12(13)14-8)11(16)18-7-9-2-4-17-5-3-9/h6,9H,2-5,7H2,1H3
InChIKeyOHBCVBIKUBLQKL-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.02
Rot. Bonds3

About oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate

oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate (PubChem CID 114221381) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate
PubChem CID114221381
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Nameoxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate
SMILESCc1cc(C(=O)OCC2CCOCC2)nc(Cl)n1
InChIInChI=1S/C12H15ClN2O3/c1-8-6-10(15-12(13)14-8)11(16)18-7-9-2-4-17-5-3-9/h6,9H,2-5,7H2,1H3
InChIKeyOHBCVBIKUBLQKL-UHFFFAOYSA-N
XLogP2.02
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate?
The IUPAC name of oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate (CID 114221381) is oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate is Cc1cc(C(=O)OCC2CCOCC2)nc(Cl)n1.
What is the InChIKey of oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate?
The InChIKey is OHBCVBIKUBLQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8-6-10(15-12(13)14-8)11(16)18-7-9-2-4-17-5-3-9/h6,9H,2-5,7H2,1H3.
What are the key properties of oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate?
oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate has a molecular weight of 270.72 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 114221381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).